A database to compare possible MOFs for volumetric hydrogen storage, taking into account the cost of their building blocks

30 August 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Physical adsorption at cryogenic temperature can increase the density of the stored hydrogen at a lower pressure than conventional compressed gas systems. This mechanism is also reversible and involves faster kinetics than chemical storage. Materials with certain structural and porous properties are necessary for volumetrically efficient hydrogen storage, including large specific surface areas, pore volumes, and appropriated bulk densities. Metal-organic frameworks (MOF) materials are remarkable candidates as adsorbents due to their porous properties and high crystallinity. Large databases like the MOF subset from the CSD or the CoRE-MOF can be used to find the best materials for this application, providing crystallographic information, composition, and porous properties. Herein, we created a database which includes crystallographic and porous properties, metallic and organic composition, and the minimum available cost for their linkers and corresponding suppliers for those for which it was publicly available. The database is also helpful for selecting structures with potential for industrial production and starting material for computational tools like machine learning or artificial intelligence approaches that relate the composition of MOFs with their performance in different applications. A user interface allows for creating customized selections of suitable MOF structures, looking for their porous and crystalline properties, gravimetric and volumetric total uptakes, and metallic and organic composition, as well as properties for the organic linkers like name, molecular mass, price, or presence of specific functional groups. This information was used to select potential structures from up to two metals and two linkers for the volumetric cryostorage of hydrogen.


MOF database
Composition and cost
hydrogen storage
hydrogen cryoadsorption
economic feasibility

Supplementary materials

A database to compare possible MOFs for volumetric hydrogen storage, taking into account the cost of their building blocks - Supporting Information
Algorithm for the deconstruction of chemical names of MOFs into their organic components. Tables of structures made from one linker or from combinations of types of linkers

Supplementary weblinks


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